4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one

C25H21ClN4O4S2 — CID 59631808

IUPAC4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCNC(=O)C4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H21ClN4O4S2/c1-36(33,34)17-6-4-5-16(13-17)22-9-10-23(35-22)21-14-19(25(32)29-12-11-27-24(31)15-29)28-30(21)20-8-3-2-7-18(20)26/h2-10,13-14H,11-12,15H2,1H3,(H,27,31)
InChIKeyUQMJLSDWUJJPOT-UHFFFAOYSA-N
MW541.05 g/mol
LogP3.90
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one

4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one (PubChem CID 59631808) has the molecular formula C25H21ClN4O4S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one
PubChem CID59631808
Molecular FormulaC25H21ClN4O4S2
Molecular Weight541.05 g/mol
Exact Mass540.07
IUPAC Name4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCNC(=O)C4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C25H21ClN4O4S2/c1-36(33,34)17-6-4-5-16(13-17)22-9-10-23(35-22)21-14-19(25(32)29-12-11-27-24(31)15-29)28-30(21)20-8-3-2-7-18(20)26/h2-10,13-14H,11-12,15H2,1H3,(H,27,31)
InChIKeyUQMJLSDWUJJPOT-UHFFFAOYSA-N
XLogP3.90
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one (CID 59631808) is 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(=O)N4CCNC(=O)C4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one?
The InChIKey is UQMJLSDWUJJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S2/c1-36(33,34)17-6-4-5-16(13-17)22-9-10-23(35-22)21-14-19(25(32)29-12-11-27-24(31)15-29)28-30(21)20-8-3-2-7-18(20)26/h2-10,13-14H,11-12,15H2,1H3,(H,27,31).
What are the key properties of 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one?
4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one has a molecular weight of 541.05 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 59631808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).